2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide

• ChemBase ID: 656942
• Molecular Formular: C16H17N3O3S2
• Molecular Mass: 363.45448
• Monoisotopic Mass: 363.07113342
• SMILES: n1c(oc2c1cc(cc2)OC)CNC(=O)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1nc2c(o1)ccc(c2)OC
• InChI: InChI=1S/C16H17N3O3S2/c1-3-23-16-18-10(9-24-16)6-14(20)17-8-15-19-12-7-11(21-2)4-5-13(12)22-15/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,20)
• InChIKey: JQOKQGFSRDMPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide
• Synonyms: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.181923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6244373
• LogD (pH = 7.4): 2.624449
• Log P: 2.6244557
• Molar Refractivity: 93.0188 cm^3
• Polarizability: 37.22219 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.31
• LOG S: -3.82
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7